Intermolecular interactions of small biologically active molecules: Acetone, methylamine and water; methyl phosphate, water and divalent ions; phenol and water; N-Ac-L-Gly-NH-Me and water

Maryam Yeganegi, Dar'ya Pylypenko, Anders Hon, Chris Choi, Zsolt Zsoldos, Gregory A. Chass, Imre G. Csizmadia

Research output: Contribution to journalArticle


By using quantum mechanical methods, ab initio molecular orbital computations have been carried out on a variety of small biologically active molecules. Since all living processes occur in the aqueous environment, it is necessary to investigate the effects of water solvation when exploring a biological molecule [Comput. Meth. Sci. Technol. 4 (1998) 25, J. Chem. Phys. 117 (2002) 4720]. First, the reactant complex of acetone and methylamine stabilized by water-mediated hydrogen bonding was studied. Then, ab initio characterization of the methyl phosphate interaction with water as well as its Ca2+, Mg2+, and Zn2+ complexes [Biochemistry 41 (2002) 3207, Chem. Rev. 96 (1996) 2435, Chem. Rev. 101 (2001) 3] was completed. Finally, studies of phenol and N-Ac-L-Gly-NH-Me with inclusion of one water molecule as starting building blocks for future multi-molecular water solvation of these molecules have been completed. All the data has been generated at the RHF/3-21G level of theory using GAUSSIAN 98 computational program.

Original languageEnglish
Pages (from-to)99-107
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Publication statusPublished - Dec 29 2003



  • Energy surface
  • Glycolysis
  • Hydrogen bonding
  • Intermolecular
  • Ketone
  • Solvation

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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